(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid

C16H20BrN3O4S — CID 66924992

IUPAC(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C16H20BrN3O4S/c1-16(2,3)11-19(15(21)22)9-12-7-14(17)20(10-12)25(23,24)13-5-4-6-18-8-13/h4-8,10H,9,11H2,1-3H3,(H,21,22)
InChIKeyGCXIEQZXIBAMBE-UHFFFAOYSA-N
MW430.32 g/mol
LogP3.41
Rot. Bonds5

About (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid

(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66924992) has the molecular formula C16H20BrN3O4S and a molecular weight of 430.32 g/mol. Its IUPAC name is (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66924992
Molecular FormulaC16H20BrN3O4S
Molecular Weight430.32 g/mol
Exact Mass429.04
IUPAC Name(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C16H20BrN3O4S/c1-16(2,3)11-19(15(21)22)9-12-7-14(17)20(10-12)25(23,24)13-5-4-6-18-8-13/h4-8,10H,9,11H2,1-3H3,(H,21,22)
InChIKeyGCXIEQZXIBAMBE-UHFFFAOYSA-N
XLogP3.41
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66974528
5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 87729079
[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 87384314
tert-butyl N-[(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 69192836
[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67398057
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69245343
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
[5-(4-cyanophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 68833319
[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67397243
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
N-benzyl-N-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46438676

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid (CID 66924992) is (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)O.
What is the InChIKey of (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is GCXIEQZXIBAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4S/c1-16(2,3)11-19(15(21)22)9-12-7-14(17)20(10-12)25(23,24)13-5-4-6-18-8-13/h4-8,10H,9,11H2,1-3H3,(H,21,22).
What are the key properties of (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 430.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66924992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).